[Pw_forum] about phonon calculation

[sun jason]

Dear all,

I encounter a problem when I calculate the phonon frequency of an 
orthorhombic lattice, I use 4*4*4 to test, the scf,nscf and phonon 
calculations are ok
but when q2r.x begin to run, it crashed, and said "q not allow..."

what's wrong? any suggestions would be appreciated.

the lattice of my system is like this:

-------------------------------- 
&SYSTEM
                       ibrav = 8,
                           A = 2.5383,
                           B = 2.5126 ,
                           C = 3.6069 ,
                       cosAB = 0 ,
                       cosAC = 0 ,
                       cosBC = 0 ,

 /
K_POINTS AUTOMATIC 
4 4 4 0 0 0 
------------------------------
 
I used k-points of a (444) uniform grid of the primertive orthorhombic 
lattice to test 

qpoints="0.2500000,0.0000000,0.0000000\
         0.5000000,0.0000000,0.0000000\
         0.0000000,0.2525508,0.0000000\
         0.2500000,0.2525508,0.0000000\
         0.5000000,0.2525508,0.0000000\
         0.0000000,0.5051015,0.0000000\
         0.2500000,0.5051015,0.0000000\
         0.5000000,0.5051015,0.0000000\
         0.0000000,0.0000000,0.1759324\
         0.2500000,0.0000000,0.1759324\
         0.5000000,0.0000000,0.1759324\
         0.0000000,0.2525508,0.1759324\
         0.2500000,0.2525508,0.1759324\
         0.5000000,0.2525508,0.1759324\
         0.0000000,0.5051015,0.1759324\
         0.2500000,0.5051015,0.1759324\
         0.5000000,0.5051015,0.1759324\
         0.0000000,0.0000000,0.3518649\
         0.2500000,0.0000000,0.3518649\
         0.5000000,0.0000000,0.3518649\
         0.0000000,0.2525508,0.3518649\
         0.2500000,0.2525508,0.3518649\
         0.5000000,0.2525508,0.3518649\
         0.0000000,0.5051015,0.3518649\
         0.2500000,0.5051015,0.3518649\
         0.5000000,0.5051015,0.3518649"
 
 
cat > q2r.in <<EOF
 &input
   nr1=4, nr2=4, nr3=4, zasr=.true., fild='test444.fc'
 /
27
test.dynG
dyn.0.2500000,0.0000000,0.0000000
dyn.0.5000000,0.0000000,0.0000000
dyn.0.0000000,0.2525508,0.0000000
dyn.0.2500000,0.2525508,0.0000000
dyn.0.5000000,0.2525508,0.0000000
dyn.0.0000000,0.5051015,0.0000000
dyn.0.2500000,0.5051015,0.0000000
dyn.0.5000000,0.5051015,0.0000000
dyn.0.0000000,0.0000000,0.1759324
dyn.0.2500000,0.0000000,0.1759324
dyn.0.5000000,0.0000000,0.1759324
dyn.0.0000000,0.2525508,0.1759324
dyn.0.2500000,0.2525508,0.1759324
dyn.0.5000000,0.2525508,0.1759324
dyn.0.0000000,0.5051015,0.1759324
dyn.0.2500000,0.5051015,0.1759324
dyn.0.5000000,0.5051015,0.1759324
dyn.0.0000000,0.0000000,0.3518649
dyn.0.2500000,0.0000000,0.3518649
dyn.0.5000000,0.0000000,0.3518649
dyn.0.0000000,0.2525508,0.3518649
dyn.0.2500000,0.2525508,0.3518649
dyn.0.5000000,0.2525508,0.3518649
dyn.0.0000000,0.5051015,0.3518649
dyn.0.2500000,0.5051015,0.3518649
dyn.0.5000000,0.5051015,0.3518649
EOF
 
$ECHO "  transforming C(q) => C(R)...\c"
$Q2R_COMMAND < q2r.in > q2r.out
$ECHO " done"

and the output file of q2r.x is like this:
----------
  reading dyn.mat. from file 
 test.dynG                                                                  
    
  
 macroscopic fields = T
   6.77491   0.00000   0.00000
   0.00000   5.88300   0.00000
   0.00000   0.00000   5.92033
  na=            1
   1.05118   0.00000   0.00000
   0.00000   1.32053   0.00000
   0.00000   0.00000   1.56316
  na=            2
   1.76349   0.00000   0.00000
   0.00000   0.84508   0.00000
   0.00000   0.00000   1.18992
  na=            3
  -1.88952   0.00000   0.00000
   0.00000  -1.55326   0.00000
   0.00000   0.00000  -1.58880
  na=            4
  -1.63859   0.00000   0.00000
   0.00000  -1.20512   0.00000
   0.00000   0.00000  -1.21948
  nqs=            1
 q=   0.00000000  0.00000000  0.00000000
  reading dyn.mat. from file 
 dyn.0.2500000,0.0000000,0.0000000                                          
    
  
  nqs=            2
 q=   0.25000000  0.00000000  0.00000000
 q=  -0.25000000  0.00000000  0.00000000
  reading dyn.mat. from file 
 dyn.0.5000000,0.0000000,0.0000000                                          
    
  
  nqs=            1
 q=   0.50000000  0.00000000  0.00000000
  reading dyn.mat. from file 
 dyn.0.0000000,0.2525508,0.0000000                                          
    
  
  nqs=            2
 q=   0.00000000  0.25255080  0.00000000
 
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     from init : error #         1
     q not allowed
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 
     stopping ...
-------------------------------------------


best regards,
==============================================
Jian Sun 
Physics Dept. of Nanjing University 
National Lab. of Solid State Microstructures 
22 Hankou Road, Gulou District 
Nanjing, Jiangsu Province 
210093 
China
==============================================